methyl 3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoate

• ChemBase ID: 829142
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H27NO5/c1-25-20(24)15-9-14(10-18(11-15)26-12-13-3-2-4-13)19(23)21-16-5-7-17(22)8-6-16/h9-11,13,16-17,22H,2-8,12H2,1H3,(H,21,23)/t16-,17-
• InChIKey: ZIQUFDNQPUYLDS-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5310657
• LogD (pH = 7.4): 2.5310657
• Log P: 2.5310657
• Molar Refractivity: 97.7483 cm^3
• Polarizability: 37.70858 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -4.0
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7